2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide

C16H20N4O2S — CID 78801003

IUPAC2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)NCCOc1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-3-10-20-13(2)18-19-16(20)23-12-15(21)17-9-11-22-14-7-5-4-6-8-14/h3-8H,1,9-12H2,2H3,(H,17,21)
InChIKeySOCQADGWDGQZKG-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.06
Rot. Bonds9

About 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide

2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 78801003) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
PubChem CID78801003
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)NCCOc1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-3-10-20-13(2)18-19-16(20)23-12-15(21)17-9-11-22-14-7-5-4-6-8-14/h3-8H,1,9-12H2,2H3,(H,17,21)
InChIKeySOCQADGWDGQZKG-UHFFFAOYSA-N
XLogP2.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17415790
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
N-[2-(3-fluorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842513
N-[2-(3-fluorophenoxy)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78900142
N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8535303
N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 27940963
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17262434
2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19632899
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653
ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17489237
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-phenoxyethyl)acetamide
CID 17481207

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide (CID 78801003) is 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide is C=CCn1c(C)nnc1SCC(=O)NCCOc1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is SOCQADGWDGQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-10-20-13(2)18-19-16(20)23-12-15(21)17-9-11-22-14-7-5-4-6-8-14/h3-8H,1,9-12H2,2H3,(H,17,21).
What are the key properties of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide?
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 78801003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).